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ACROSORGANICS-ZINC00165751

 MMsINC code: MMs00006370
Type: Neutral
Formula: C9H13NO
SMILES:   O(C)c1cc(N(C)C)ccc1
InChI:   InChI=1/C9H13NO/c1-10(2)8-5-4-6-9(7-8)11-3/h4-7H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.36267  SlogP: 1.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275833  Sterimol/B1: 2.51316  Sterimol/B2: 2.51369  Sterimol/B3: 3.77037
  Sterimol/B4: 4.44201  Sterimol/L: 11.654 
 
 Surface and Volume Properties
  Accessible surface: 362.704  Positive charged surface: 290.768  Negative charged surface: 71.9355  Volume: 166.5
  Hydrophobic surface: 351.627  Hydrophilic surface: 11.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.